BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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5-alpha-pregnane-3,20-dione(allo)

Graphical representations:

5-alpha-pregnane-3,20-dione(allo) image

Molecular Formula: C21 H32 O2

Natural Isotopic Abundance Mass: 316.47758

Mono-Isotopic Molecular Masses:

  • C12N14: 316.2402302714
  • C13N14: 337.3106818652
  • C12N15: 316.2402302714
  • C13N15: 337.3106818652

InCHi String:

canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

PUBCHEM iupac SYSTEMATIC NAME
(5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

PubChem Substance (SID):   85165274   6456   81418
PubChem Compound (CID):   92810
KEGG: Compound ID   C03681
CAS Registry IDs:   566-65-4
PDB Chemical Component   CI2
Miscellaneous Databases and IDs:   Sigma-Aldrich P7754_SIGMA   ChEBI CHEBI:28952   ChemSpider 83782   DTP/NCI 18319   MMCD cq_02185   MDL MFCD00067132

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.